(1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C30H36N2O3 — CID 72695918

IUPAC(1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CC[C@@H](/C(C)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[C@H](OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H36N2O3/c1-5-12-25(27(23-15-10-7-11-16-23)34-20-22-13-8-6-9-14-22)21(2)31-32-28(33)35-26-19-24-17-18-30(26,32)29(24,3)4/h5-11,13-16,24-27H,1,12,17-20H2,2-4H3/b31-21-/t24-,25+,26-,27-,30-/m1/s1
InChIKeyDOQJEVGTLMLBCJ-ISHBTVLESA-N
MW472.63 g/mol
LogP6.91
Rot. Bonds9

About (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

(1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 72695918) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID72695918
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CC[C@@H](/C(C)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[C@H](OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H36N2O3/c1-5-12-25(27(23-15-10-7-11-16-23)34-20-22-13-8-6-9-14-22)21(2)31-32-28(33)35-26-19-24-17-18-30(26,32)29(24,3)4/h5-11,13-16,24-27H,1,12,17-20H2,2-4H3/b31-21-/t24-,25+,26-,27-,30-/m1/s1
InChIKeyDOQJEVGTLMLBCJ-ISHBTVLESA-N
XLogP6.91
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 72695918) is (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C=CC[C@@H](/C(C)=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[C@H](OCc1ccccc1)c1ccccc1.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is DOQJEVGTLMLBCJ-ISHBTVLESA-N. The full InChI is InChI=1S/C30H36N2O3/c1-5-12-25(27(23-15-10-7-11-16-23)34-20-22-13-8-6-9-14-22)21(2)31-32-28(33)35-26-19-24-17-18-30(26,32)29(24,3)4/h5-11,13-16,24-27H,1,12,17-20H2,2-4H3/b31-21-/t24-,25+,26-,27-,30-/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 472.63 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-2-[(Z)-[(3S)-3-[(S)-phenyl(phenylmethoxy)methyl]hex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 72695918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).